Geometry & MOs

Info

ID:

298439

PubChem CID:

117649502

Reduced:

N2S3O10H34C37 (1)

Stoich.:

A2B3C10D34E37 (1)

Weight, g/mol:

818.200159

ΔHf, kcal/mol:

-302.99

Dipole, Da:

18.08

IP(EA), eV:

 -8.43(-1.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-(2,6-diethyl-4-methylanilino)-3-(2,6-diethyl-4-methyl-3-sulfophenyl)imino-9-(2-sulfophenyl)xanthene-2-sulfonic acid

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1)C)NC2=CC3=C(C=C2)C(=C4C=C(C(=NC5=C(C(=C(C=C5C)C)S(=O)(=O)O)C)C=C4O3)S(=O)(=O)O)C6=CC=CC=C6S(=O)(=O)O)C

DOS

IR

Vibrations